60156032 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 6 6 6 6 7 7 8 8 8 9 9 10 10 12 12 12 13 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 19 7 11 9 31 10 32 11 20 7 8 9 21 10 22 11 13 23 12 24 14 25 15 26 27 28 29 30 16 17 18 19 20 33 34 35 36 20 37 38 39 40 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 6 7 9 8 21 2 1 7 1 6 10 22 1 1 8 6 11 13 23 1 1 9 2 12 6 24 2 1 10 3 7 14 25 1 1 14 10 17 16 20 33 1 1 15 12 19 18 37 20 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 2.995 6.3301 4.7169 2.9002 3.732 4.5981 3.732 4.3889 5.4641 3.732 3.4002 5.4641 5.0567 2.866 4.5981 2.866 2 4.5981 4.0072 3.732 5.2851 2.9551 4.1659 5.4641 3.9441 6.0747 5.6762 4.5952 5.4708 5.5182 6.8671 4.7169 2.3291 1.69 1.4631 2.31 5.135 4.1151 3.3967 3.8994 -1.4466 -1.2796 0.0468 -3.2204 3.2204 -1.2796 -0.7796 -2.2514 -0.7796 0.2204 -2.3544 0.2204 -2.9957 0.7204 0.7204 1.7204 0.2204 1.7204 0.8248 2.2204 -1.7801 -0.4348 -2.8299 -1.3996 0.8031 0.1128 0.8031 -3.4097 -3.4571 -2.5816 -0.9696 -0.5732 2.0304 0.7574 -0.0896 -0.3165 2.0304 1.4354 0.9327 0.2143 6 5 6 6 5 6 7 8 9 10 21 22 13 2 3 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 491 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703800000000000000000000000000000120000000000000000000000000800000001A00000800000D14A080020208000006008802A0D2080000000020000000080100004801141200010002500005C0000B1103CAECE4CE80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S,3aR,4S,6E,9Z,11R,11aS)-4,11-dihydroxy-3,6,10-trimethyl-3,3a,4,5,11,11a-hexahydrocyclodeca[b]furan-2,8-dione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S,3aR,4S,6E,9Z,11R,11aS)-4,11-dihydroxy-3,6,10-trimethyl-3,3a,4,5,11,11a-hexahydrocyclodeca[b]furan-2,8-dione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (3<I>S</I>,3<I>a</I><I>R</I>,4<I>S</I>,6<I>E</I>,9<I>Z</I>,11<I>R</I>,11<I>a</I><I>S</I>)-4,11-dihydroxy-3,6,10-trimethyl-3,3<I>a</I>,4,5,11,11<I>a</I>-hexahydrocyclodeca[b]furan-2,8-dione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S,3aR,4S,6E,9Z,11R,11aS)-4,11-dihydroxy-3,6,10-trimethyl-3,3a,4,5,11,11a-hexahydrocyclodeca[b]furan-2,8-dione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S,3aR,4S,6E,9Z,11R,11aS)-3,6,10-trimethyl-4,11-bis(oxidanyl)-3,3a,4,5,11,11a-hexahydrocyclodeca[b]furan-2,8-dione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (3S,3aR,4S,6E,9Z,11R,11aS)-4,11-dihydroxy-3,6,10-trimethyl-3,3a,4,5,11,11a-hexahydrocyclodeca[b]furan-2,8-quinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H20O5/c1-7-4-10(16)6-8(2)13(18)14-12(11(17)5-7)9(3)15(19)20-14/h4,6,9,11-14,17-18H,5H2,1-3H3/b7-4+,8-6-/t9-,11-,12+,13+,14-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 UHAYFOFAYDNLOR-YFKQQLRPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -0 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 280.13107373 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H20O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 280.32 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1C2C(CC(=CC(=O)C=C(C(C2OC1=O)O)C)C)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@H]1[C@@H]2[C@H](C/C(=C/C(=O)/C=C(\[C@H]([C@H]2OC1=O)O)/C)/C)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 83.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 280.13107373 20 5 5 0 2 2 0 0 1 -1